| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC(C)OC[C@@H](C[NH+](Cc1ccccc1)Cc2c(nn(c2Oc3ccccc3)C)c4ccccc4)O |
| Molar mass | 486.27567 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.83686 |
| Number of basis functions | 612 |
| Zero Point Vibrational Energy | 0.66104 |
| InChI | InChI=1/C30H36N3O3/c1-23(2)35-22-26(34)20-33(19-24-13-7-4-8-14-24)21-28-29(25-15-9-5-10-16-25)31-32(3)30(28)36-27-17-11-6-12-18-27/h4-18,23,26,33-34H,19-22H2,1-3H3/t26-/m1/s1 |
| Number of occupied orbitals | 130 |
| Energy at 0K | -1544.066292 |
| Input SMILES | CC(OC[C@@H](C[NH+](Cc1c(nn(c1Oc1ccccc1)C)c1ccccc1)Cc1ccccc1)O)C |
| Number of orbitals | 612 |
| Number of virtual orbitals | 482 |
| Standard InChI | InChI=1S/C30H36N3O3/c1-23(2)35-22-26(34)20-33(19-24-13-7-4-8-14-24)21-28-29(25-15-9-5-10-16-25)31-32(3)30(28)36-27-17-11-6-12-18-27/h4-18,23,26,33-34H,19-22H2,1-3H3/t26-/m1/s1 |
| Total Energy | -1544.033695 |
| Entropy | 3.544659D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1544.032751 |
| Standard InChI Key | InChIKey=ICCWGIIMRFUUND-AREMUKBSSA-N |
| Final Isomeric SMILES | CC(C)OC[C@H](O)C[NH](Cc1ccccc1)Cc2c(Oc3ccccc3)n(C)nc2c4ccccc4 |
| SMILES | CC(OC[C@@H](C[NH](Cc1c(nn(c1Oc1ccccc1)C)c1ccccc1)Cc1ccccc1)O)C |
| Gibbs energy | -1544.138435 |
| Thermal correction to Energy | 0.693637 |
| Thermal correction to Enthalpy | 0.694581 |
| Thermal correction to Gibbs energy | 0.588898 |
